(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile

C17H13N5O4 — CID 135404680

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
SMILESCc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O4/c1-10-6-7-15(17(19-10)22(24)25)26-9-14(23)11(8-18)16-20-12-4-2-3-5-13(12)21-16/h2-7,23H,9H2,1H3,(H,20,21)/b14-11-
InChIKeyOFNIBYATKIQFGT-KAMYIIQDSA-N
MW351.32 g/mol
LogP3.05
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile (PubChem CID 135404680) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
PubChem CID135404680
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
SMILESCc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O4/c1-10-6-7-15(17(19-10)22(24)25)26-9-14(23)11(8-18)16-20-12-4-2-3-5-13(12)21-16/h2-7,23H,9H2,1H3,(H,20,21)/b14-11-
InChIKeyOFNIBYATKIQFGT-KAMYIIQDSA-N
XLogP3.05
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile with MolForge

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262
(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
CID 135788770
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 136704863
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 3454388

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile (CID 135404680) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile is Cc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile?
The InChIKey is OFNIBYATKIQFGT-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-10-6-7-15(17(19-10)22(24)25)26-9-14(23)11(8-18)16-20-12-4-2-3-5-13(12)21-16/h2-7,23H,9H2,1H3,(H,20,21)/b14-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile has a molecular weight of 351.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile is sourced from PubChem (CID 135404680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).